[en] The alloy strategy through the A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorbers, the inorganic antiperovskite family has recently been reported to exhibit excellent optoelectronic properties. However, the current reports on the design of antiperovskite alloys are rare. In this work, we investigated the previously overlooked electronic property (e.g., conduction band convergence), static dielectric constant, and exciton binding energy in inorganic antiperovskite nitrides by first-principles calculations. Then, we revealed a linear relationship between the tolerance factor and various physical quantities. Guided by the established structure-composition-property relationship in six antiperovskite nitrides X3NA (X2+ = Mg2+, Ca2+, Sr2+; A3- = P3-, As3-, Sb3-, Bi3-), for the first time, we designed a promising antiperovskite alloy Mg3NAs0.5Bi0.5 with a quasi-direct band gap of 1.402 eV. Finally, we made a comprehensive comparison between antiperovskite nitrides and conventional halide perovskites for pointing out the future direction for device applications.
Disciplines :
Physics
Author, co-author :
Zhong, Hongxia ; School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China ; School of Physics and Technology, Wuhan University, Wuhan 430072, China
Feng, Chunbao ; School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
Wang, Hai; School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
Han, Dan ; Department of Chemie, Ludwig-Maximilians-Universität München, München 81377, Germany
Yu, Guodong; School of Physics and Technology, Wuhan University, Wuhan 430072, China
Xiong, Wenqi; School of Physics and Technology, Wuhan University, Wuhan 430072, China
Li, Yunhai ; School of Physics and Technology, Wuhan University, Wuhan 430072, China
Yang, Mao ; Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin 12489, Germany ; School of Science, Xi'an Polytechnic University, Xi'an 710048, China
Tang, Gang ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Yuan, Shengjun ; School of Physics and Technology, Wuhan University, Wuhan 430072, China
Language :
English
Title :
Structure-Composition-Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design.
NSCF - National Natural Science Foundation of China
Funding text :
This work is supported by the National Natural Science Foundation of China (Grant Nos. 12104421, 11947218, 11704300, and 11547256) and the Natural Science Foundation of Hubei Province, China (2020CFA041). G.T. acknowledges the support of the Consortium des Équipements de Calcul Intensif (CÉCI), which is funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11 and by the Walloon Region. Numerical calculations presented in this paper were performed on a supercomputing system in the Supercomputing Center of Wuhan University.
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